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Journal of Radioanalytical and Nuclear Chemistry -     

Urea and thiourea derivatives of 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1, 2, 4]triazolo[4,3-a]pyrazine: Synthesis,characterization, antimicrobial activity and docking studies

Abstract

An efficient and robust synthetic procedure was developed primarily for the synthesis of a precursor compound; 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1, 2, 4]triazolo[4,3-a]pyrazine (11), from 2-chloropyrazine (7) through the chemical transformations such as hydrazine substitution, trifluoroacetyl group induction, cyclization and pyrazine ring reduction. A new series of urea derivatives 13a-e and thiourea derivatives 13f-j of compound 11 have been synthesized and the structures of all the compounds were confirmed using spectroscopic analyses such as IR, ¹H NMR, ¹³C NMR, LC-MS and HRMS. The newly synthesized compounds were screened for their in vitro antimicrobial activity against five bacteria and two fungi, in which compounds 13d, 13i and 13j displayed potential activity against bacterial strains and 13a, 13d, 13g and 13j against fungal strains with the MIC values in the range of 6.25–25.0 µg/mL. An overall comparison of the activity results revealed that thiourea derivatives contain better activity than that of urea compounds. Molecular docking studies on poly (ADP-ribose) polymerase 15 (ARTD7, BAL3) demonstrated that all the synthesized compounds possess significant binding energies (-8.1 to -9.8?kcal/mol) with no adverse effect in the active site of protein.     

Electron spin resonance and optical absorption studies on copper-doped lithium hydrazinium sulphate single crystals

ESR and optical absorption studies have been carried out on Cu²⁺-doped lithium hydrazinium sulphate single crystals at 303 K. The spin-Hamiltonian parameters evaluated indicate a N₂O₂ square planar environment for Cu²⁺ ion in this lattice. The correlation ofESR and crystal structure data leads us to conclude that Cu²⁺ ion enters the lattice interstitially. Charge compensation is achieved by the release of protons. Using the optical absorption andESR data, bonding parameters and orbital reduction factors are also evaluated.     

Electron spin resonance studies of Cu2+ doped in cadmium maleate dihydrate single crystals

Electron spin resonance studies have been carried out on Cu²⁺ ion doped in single crystals of cadmium maleate dihydrate at 303 and 77K. It has been found that Cu²⁺ enters this lattice interstitially. The spin Hamiltonian parameters have been evaluated and the ground state wave function is found to be predominantly |X ² −Y ²〉 with a slight admixture of |3Z ² −r ²〉.     

Liquid Draining Through Multiple Ports: An Investigation on Air Core Vortex Formation

Fluid Dynamics - The phenomenon of air core vortexing in liquid draining through cylindrical tanks can have serious adverse effects on many engineering systems. Hence, suppression of such vortices...     

ESR studies of Cu2+ doped in triglycine calcium bromide single crystals

Electron spin resonance studies were carried out on Cu²⁺ doped triglycine calcium bromide. The spectra recorded at room temperature revealed well-resolved hyperfine spectra of⁶³Cu superposed with super-hyperfine lines due to¹⁴N nuclei. The spin Hamiltonian parameters are evaluated. It was concluded that the Cu²⁺ enters the lattice interstitially.     

A total synthesis of macrosphelides C and F from l-(+)-arabinose

A total synthesis of the 16-membered macrolides, macrosphelides C and F has been achieved starting from l-(+)-arabinose.     

Controlled deposition of functionalized silica coated zinc oxide nano-assemblies at the air/water interface for blood cancer detection

We report results of the studies relating to controlled deposition of the amino-functionalized silica-coated zinc oxide (Am-Si@ZnO) nano-assemblies onto an indium tin oxide (ITO) coated glass substrate using Langmuir-Blodgett (LB) technique. The monolayers have been deposited by transferring the spread solution of Am-Si@ZnO stearic acid prepared in chloroform at the air-water interface, at optimized pressure (16 mN/m), concentration (10 mg/ml) and temperature (23 °C). The high-resolution transmission electron microscopic studies of the Am-Si@ZnO nanocomposite reveal that the nanoparticles have a microscopic structure comprising of hexagonal assemblies of ZnO with typical dimensions of 30 nm. The surface morphology of the LB multilayer observed by scanning electron microscopy shows uniform surface of the Am-Si@ZnO film in the nanometer range (<80 nm). These electrodes have been utilized for chronic myelogenous leukemia (CML) detection by covalently immobilizing the amino-terminated oligonucleotide probe sequence via glutaraldehyde as a crosslinker. The response studies of these fabricated electrodes carried out using electrochemical impedance spectroscopy show that this Am-Si@ZnO LB film based nucleic acid sensor exhibits a linear response to complementary DNA (10⁻⁶–10⁻¹⁶ M) with a detection limit of 1 × 10⁻¹⁶ M. This fabricated platform is validated with clinical samples of CML positive patients and the results demonstrate its immense potential for clinical diagnosis.     

Optical,physical and structural studies of boro-zinc tellurite glasses

To investigate the modification effect of the modifier ZnO on boro-tellurite glass, a series of glasses with compositions 50B₂O₃–(50?x)ZnO–xTeO₂ have been prepared by conventional melt quenching technique. Amorphous nature of the samples was confirmed through X-ray diffraction technique. Optical absorption and IR structural studies are carried out on the glass system. The optical absorption studies revealed that the cutoff wavelength increases while optical band gap (E_opt) and Urbach energy decreases with an increase of ZnO content. Refractive index evaluated from E_opt was found to increase with an increase of ZnO content. The compositional dependence of different physical parameters such as density, molar volume, oxygen packing density, optical basicity, have been analyzed and discussed. The IR studies showed that the structure of glass consists of TeO₄, TeO₃/TeO₃₊₁, BO₃, BO₄ and ZnO₄ units.